#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:55:09 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/67/7706720.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706720
loop_
_publ_author_name
'Awwadi, Firas F.'
'Alwahsh, Manal I.'
'Turnbull, Mark M.'
'Landee, Christopher P.'
'Twamley, Brendan'
_publ_section_title
;
 Two new canted antiferromagnetic systems: magnetic, theoretical, and
 crystallographic studies on trans-bis(2-iodopyridine)dihalocopper(ii).
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4167
_journal_page_last               4178
_journal_paper_doi               10.1039/d0dt04071a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C10 H8 Cl2 Cu I2 N2'
_chemical_formula_sum            'C10 H8 Cl2 Cu I2 N2'
_chemical_formula_weight         544.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-02-16 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.536(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3782(17)
_cell_length_b                   7.7571(9)
_cell_length_c                   12.6701(14)
_cell_measurement_reflns_used    1979
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.98
_cell_volume                     1424.4(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL  (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15722
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.978
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    6.222
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause, 2015) was used for absorption correction.
wR2(int) was 0.0703 before and 0.0421 after correction.
The Ratio of minimum to maximum transmission is 0.8404.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.00316(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0127
_refine_ls_R_factor_gt           0.0117
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0093P)²+1.7897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0259
_refine_ls_wR_factor_ref         0.0262
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1655
_reflns_number_total             1724
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04071a2.cif
_cod_data_source_block           Cu(2ip)2Cl2_150K
_cod_depositor_comments
'Adding full bibliography for 7706719--7706724.cif.'
_cod_database_code               7706720
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.355
_shelx_estimated_absorpt_t_min   0.275
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
;
_shelx_res_file
;
TITL TCD1631 in C2/c
    tcd1631.res
    created by SHELXL-2018/3 at 08:08:43 on 16-Feb-2021
CELL 0.71073 15.3782 7.7571 12.6701 90 109.536 90
ZERR 4 0.0017 0.0009 0.0014 0 0.0049 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H Cl Cu I N
UNIT 40 32 8 4 8 8
EQIV $1 0.5-X,0.5+Y,0.5-Z

L.S. 10
PLAN  2
SIZE 0.21 0.26 0.28
TEMP -123(2)
CONF
RTAB ICl1 I1 Cl1_$1
BOND $H
LIST 4
MORE -1
fmap 2
acta
OMIT 2 0 0
REM <olex2.extras>
REM <HklSrc "%.\\TCD1631.hkl">
REM </olex2.extras>

WGHT    0.009300    1.789700
EXTI    0.003160
FVAR       0.08094
I1    5    0.355692    0.818315    0.305047    11.00000    0.02334    0.01577 =
         0.01569    0.00253    0.00806   -0.00028
CU1   4    0.250000    0.750000    0.500000    10.50000    0.01294    0.01062 =
         0.01108   -0.00039    0.00518    0.00235
CL1   3    0.126957    0.650274    0.360521    11.00000    0.01608    0.01884 =
         0.01614   -0.00394    0.00311    0.00132
N1    6    0.327568    0.566055    0.467488    11.00000    0.01309    0.01250 =
         0.01305   -0.00016    0.00453    0.00178
C1    1    0.367678    0.581207    0.388944    11.00000    0.01433    0.01338 =
         0.01171   -0.00196    0.00429   -0.00086
C2    1    0.416986    0.447636    0.362826    11.00000    0.01631    0.01911 =
         0.01928   -0.00487    0.00873   -0.00012
AFIX  43
H2    2    0.444263    0.461535    0.306251    11.00000   -1.20000
AFIX   0
C3    1    0.425657    0.293921    0.420723    11.00000    0.01504    0.01579 =
         0.02755   -0.00556    0.00597    0.00272
AFIX  43
H3    2    0.458930    0.200463    0.404238    11.00000   -1.20000
AFIX   0
C4    1    0.385209    0.277483    0.503283    11.00000    0.01807    0.01257 =
         0.02486    0.00148    0.00524    0.00097
AFIX  43
H4    2    0.390773    0.173428    0.544565    11.00000   -1.20000
AFIX   0
C5    1    0.336732    0.416001    0.523897    11.00000    0.01679    0.01577 =
         0.01764    0.00188    0.00713    0.00093
AFIX  43
H5    2    0.308755    0.405102    0.580021    11.00000   -1.20000
AFIX   0
HKLF 4




REM  TCD1631 in C2/c
REM wR2 = 0.026179, GooF = S = 1.16251, Restrained GooF = 1.16251 for all data
REM R1 = 0.011662 for 1655 Fo > 4sig(Fo) and 0.012654 for all 1724 data
REM 80 parameters refined using 0 restraints

END

WGHT      0.0093      1.7897

REM Highest difference peak  0.389,  deepest hole -0.330,  1-sigma level  0.067
Q1    1   0.2488  0.6075  0.5010  11.00000  0.05    0.39
Q2    1   0.3968  0.2805  0.4580  11.00000  0.05    0.35
;
_shelx_res_checksum              5025
_olex2_exptl_crystal_mounting_method 'mounted in oil on MITeGen microloop'
_olex2_submission_original_sample_id 'Cu(Ip)2Cl2 150K'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.35569(2) 0.81832(2) 0.30505(2) 0.01788(5) Uani 1 1 d . . . . .
Cu1 Cu 0.250000 0.750000 0.500000 0.01126(6) Uani 1 2 d S . P . .
Cl1 Cl 0.12696(3) 0.65027(5) 0.36052(3) 0.01759(8) Uani 1 1 d . . . . .
N1 N 0.32757(9) 0.56605(17) 0.46749(10) 0.0128(2) Uani 1 1 d . . . . .
C1 C 0.36768(10) 0.58121(19) 0.38894(12) 0.0132(3) Uani 1 1 d . . . . .
C2 C 0.41699(11) 0.4476(2) 0.36283(14) 0.0175(3) Uani 1 1 d . . . . .
H2 H 0.444263 0.461535 0.306251 0.021 Uiso 1 1 calc R U . . .
C3 C 0.42566(11) 0.2939(2) 0.42072(15) 0.0198(3) Uani 1 1 d . . . . .
H3 H 0.458930 0.200463 0.404238 0.024 Uiso 1 1 calc R U . . .
C4 C 0.38521(11) 0.2775(2) 0.50328(15) 0.0190(3) Uani 1 1 d . . . . .
H4 H 0.390773 0.173428 0.544565 0.023 Uiso 1 1 calc R U . . .
C5 C 0.33673(11) 0.4160(2) 0.52390(13) 0.0164(3) Uani 1 1 d . . . . .
H5 H 0.308755 0.405102 0.580021 0.020 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.02334(7) 0.01577(6) 0.01569(6) 0.00253(4) 0.00806(4) -0.00028(4)
Cu1 0.01294(12) 0.01062(12) 0.01108(12) -0.00039(9) 0.00518(9) 0.00235(9)
Cl1 0.01608(17) 0.01884(18) 0.01614(17) -0.00394(14) 0.00311(14) 0.00132(14)
N1 0.0131(6) 0.0125(6) 0.0131(6) -0.0002(5) 0.0045(5) 0.0018(5)
C1 0.0143(7) 0.0134(7) 0.0117(6) -0.0020(5) 0.0043(5) -0.0009(5)
C2 0.0163(7) 0.0191(8) 0.0193(8) -0.0049(6) 0.0087(6) -0.0001(6)
C3 0.0150(7) 0.0158(8) 0.0276(9) -0.0056(6) 0.0060(6) 0.0027(6)
C4 0.0181(7) 0.0126(7) 0.0249(8) 0.0015(6) 0.0052(6) 0.0010(6)
C5 0.0168(7) 0.0158(7) 0.0176(7) 0.0019(6) 0.0071(6) 0.0009(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cl1 180.000(17) 7_566 . ?
N1 Cu1 Cl1 89.76(4) 7_566 7_566 ?
N1 Cu1 Cl1 89.76(4) . . ?
N1 Cu1 Cl1 90.24(4) . 7_566 ?
N1 Cu1 Cl1 90.24(4) 7_566 . ?
N1 Cu1 N1 180.0 7_566 . ?
C1 N1 Cu1 123.21(11) . . ?
C1 N1 C5 118.49(13) . . ?
C5 N1 Cu1 118.23(10) . . ?
N1 C1 I1 117.92(11) . . ?
N1 C1 C2 122.38(14) . . ?
C2 C1 I1 119.69(11) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.73(15) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.35(15) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.45(16) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 122.58(15) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C1 2.1014(15) . ?
Cu1 Cl1 2.2507(4) . ?
Cu1 Cl1 2.2506(4) 7_566 ?
Cu1 N1 1.9893(13) . ?
Cu1 N1 1.9893(13) 7_566 ?
N1 C1 1.3398(19) . ?
N1 C5 1.348(2) . ?
C1 C2 1.388(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(2) . ?
C5 H5 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C1 C2 C3 178.64(11) . . . . ?
Cu1 N1 C1 I1 4.71(16) . . . . ?
Cu1 N1 C1 C2 -176.05(11) . . . . ?
Cu1 N1 C5 C4 176.64(12) . . . . ?
N1 C1 C2 C3 -0.6(2) . . . . ?
C1 N1 C5 C4 -0.4(2) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
C2 C3 C4 C5 0.6(2) . . . . ?
C3 C4 C5 N1 -0.3(2) . . . . ?
C5 N1 C1 I1 -178.35(11) . . . . ?
C5 N1 C1 C2 0.9(2) . . . . ?
